ACCESSION: MSBNK-Waters-WA002579
RECORD_TITLE: Penbutolol; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Penbutolol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₂₉NO₂
CH$EXACT_MASS: 291.21983
CH$SMILES: CC(C)(C)NCC([H])(O)COc(c2)c(ccc2)C(C1)CCC1
CH$IUPAC: InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1
CH$LINK: CAS 38363-40-5
CH$LINK: INCHIKEY KQXKVJAGOJTNJS-HNNXBMFYSA-N
CH$LINK: COMPTOX DTXSID8023428

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 19.400 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V, 90 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0a4i-0910000000-36d0946b376c87d111a1
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  103 78 78
  105 999 999
  106 82 82
  107 317 317
  108 24 24
  109 59 59
  113 27 27
  115 63 63
  117 51 51
  118 98 98
  119 118 118
  121 533 533
  122 47 47
  128 16 16
  129 39 39
  131 47 47
  132 102 102
  133 533 533
  134 51 51
  135 67 67
  144 16 16
  145 31 31
  147 47 47
  150 16 16
  157 16 16
  159 78 78
  160 24 24
  161 16 16
  168 94 94
  169 12 12
  173 12 12
  175 31 31
  189 12 12
  201 94 94
  202 16 16
  236 208 208
  237 31 31
  292 208 208
  293 39 39
  330 24 24
//